On 7/9/13 7:38 PM, rookie417 wrote:
Thanks Justin and Stephan,
One more question, while pulling from the interior of a multiple monomer
micelle structure, I used higher force constants (5000 kJ/mol/nm^2) for
position restraints on the reference group to keep the system intact. I am
assuming that I have to use different pull_k1 for inside and outside the
structure, due to the nature of interactions. Is that correct? I was also
Not necessarily. See Thomas' reply here for a nice explanation of changing
force constants.
wondering how g_wham evaluates the PMF for the multiple interactions inside
the system considering the position restraints and pull force constant.
I would suggest you read the g_wham paper, where the program is described in
detail.
-Justin
--
==================================================
Justin A. Lemkul, Ph.D.
Postdoctoral Associate
Department of Pharmaceutical Sciences
School of Pharmacy
Health Sciences Facility II, Room 601
University of Maryland, Baltimore
20 Penn St.
Baltimore, MD 21201
jalem...@outerbanks.umaryland.edu | (410) 706-7441
==================================================
--
gmx-users mailing list gmx-users@gromacs.org
http://lists.gromacs.org/mailman/listinfo/gmx-users
* Please search the archive at
http://www.gromacs.org/Support/Mailing_Lists/Search before posting!
* Please don't post (un)subscribe requests to the list. Use the
www interface or send it to gmx-users-requ...@gromacs.org.
* Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
